methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol

C74H86N8O19S2 — CID 158867903

About methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol

methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol (PubChem CID 158867903) has the molecular formula C74H86N8O19S2 and a molecular weight of 1455.67 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol.

Molecular Properties

• Compound Name: methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol
• PubChem CID: 158867903
• Molecular Formula: C74H86N8O19S2
• Molecular Weight: 1455.67 g/mol
• Exact Mass: 1454.55
• IUPAC Name: methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol
• SMILES: COC(=O)Cn1c(-c2ccc(O)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)Cn1c(-c2ccc(OCc3cc([N+](=O)[O-])ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
• InChI: InChI=1S/C37H42N4O9S.C25H27NO5.C12H17N3O5S/c1-48-34(42)23-40-33-22-27(37(43)49-2)11-15-31(33)35(25-7-5-4-6-8-25)36(40)26-9-13-30(14-10-26)50-24-28-21-29(41(44)45)12-16-32(28)38-17-19-39(20-18-38)51(3,46)47;1-30-22(28)15-26-21-14-18(25(29)31-2)10-13-20(21)23(16-6-4-3-5-7-16)24(26)17-8-11-19(27)12-9-17;1-21(19,20)14-6-4-13(5-7-14)12-3-2-11(15(17)18)8-10(12)9-16/h9-16,21-22,25H,4-8,17-20,23-24H2,1-3H3;8-14,16,27H,3-7,15H2,1-2H3;2-3,8,16H,4-7,9H2,1H3
• InChIKey: JBMBRPOPOHZPKH-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 332.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.67
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol?

The IUPAC name of methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol (CID 158867903) is methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol.

What is the SMILES notation for methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol?

The canonical SMILES for methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol is COC(=O)Cn1c(-c2ccc(O)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)Cn1c(-c2ccc(OCc3cc([N+](=O)[O-])ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1.

What is the InChIKey of methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol?

The InChIKey is JBMBRPOPOHZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O9S.C25H27NO5.C12H17N3O5S/c1-48-34(42)23-40-33-22-27(37(43)49-2)11-15-31(33)35(25-7-5-4-6-8-25)36(40)26-9-13-30(14-10-26)50-24-28-21-29(41(44)45)12-16-32(28)38-17-19-39(20-18-38)51(3,46)47;1-30-22(28)15-26-21-14-18(25(29)31-2)10-13-20(21)23(16-6-4-3-5-7-16)24(26)17-8-11-19(27)12-9-17;1-21(19,20)14-6-4-13(5-7-14)12-3-2-11(15(17)18)8-10(12)9-16/h9-16,21-22,25H,4-8,17-20,23-24H2,1-3H3;8-14,16,27H,3-7,15H2,1-2H3;2-3,8,16H,4-7,9H2,1H3.

What are the key properties of methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol?

methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol has a molecular weight of 1455.67 g/mol, XLogP of 11.07, 20 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclohexyl-2-(4-hydroxyphenyl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]indole-6-carboxylate;[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 158867903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).